tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate

C18H24O5S — CID 68884452

IUPACtert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate
SMILESCOC(=O)CCSCc1ccc(C(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24O5S/c1-18(2,3)23-17(21)11-15(19)14-7-5-13(6-8-14)12-24-10-9-16(20)22-4/h5-8H,9-12H2,1-4H3
InChIKeyQMMKGYNEUIAZOE-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.40
Rot. Bonds8

About tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate

tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate (PubChem CID 68884452) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate
PubChem CID68884452
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Nametert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate
SMILESCOC(=O)CCSCc1ccc(C(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24O5S/c1-18(2,3)23-17(21)11-15(19)14-7-5-13(6-8-14)12-24-10-9-16(20)22-4/h5-8H,9-12H2,1-4H3
InChIKeyQMMKGYNEUIAZOE-UHFFFAOYSA-N
XLogP3.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate (CID 68884452) is tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate is COC(=O)CCSCc1ccc(C(=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate?
The InChIKey is QMMKGYNEUIAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-18(2,3)23-17(21)11-15(19)14-7-5-13(6-8-14)12-24-10-9-16(20)22-4/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate?
tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate has a molecular weight of 352.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 68884452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).